6-(2,2-dimethylcyclopropanecarbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 374270
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)C1C(C1)(C)C)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C1CC1(C)C
• InChI: InChI=1S/C14H21N3O3/c1-14(2)7-10(14)13(20)16-4-3-9-11(8-16)15-17(5-6-18)12(9)19/h10,15,18H,3-8H2,1-2H3
• InChIKey: AQYGWYWVAJNPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,2-dimethylcyclopropanecarbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(2,2-dimethylcyclopropanecarbonyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(2,2-dimethylcyclopropyl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89357245
• LogD (pH = 7.4): -0.89357173
• Log P: -0.89357173
• 摩尔折射率: 85.2398 cm^3
• 极化性: 28.319407 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.61
• 极化表面积: 78.33 Å^2
• 可自由旋转的化学键: 3